CID 135706826

Einecs 289-355-2

Structural Information

Molecular Formula
C17H12O6
SMILES
COC1=C(C=C2C(=C1)C3=C4C(=CC(=O)C=C4OC(=C3)O)O2)OC
InChI
InChI=1S/C17H12O6/c1-20-12-5-9-10-6-16(19)23-15-4-8(18)3-14(17(10)15)22-11(9)7-13(12)21-2/h3-7,19H,1-2H3
InChIKey
KACSLTAWTBMNGH-UHFFFAOYSA-N
Compound name
15-hydroxy-4,5-dimethoxy-8,14-dioxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,12,15-heptaen-11-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.0634 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.070676 166.0
[M+Na]+ 335.052618 179.5
[M-H]- 311.056124 173.9
[M+NH4]+ 330.097223 181.4
[M+K]+ 351.026558 178.7
[M+H-H2O]+ 295.060660 157.9
[M+HCOO]- 357.061601 186.1
[M+CH3COO]- 371.077251 179.8
[M+Na-2H]- 333.038066 177.2
[M]+ 312.06285142 177.7
[M]- 312.06394858 177.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.